(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate

C14H20O4 — CID 141258730

IUPAC(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20O4/c1-2-11(15)18-9-12-3-10-4-13(16,6-12)8-14(17,5-10)7-12/h2,10,16-17H,1,3-9H2
InChIKeyFLYQJYJSXCKWEI-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.16
Rot. Bonds3

About (3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate

(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate (PubChem CID 141258730) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate
PubChem CID141258730
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20O4/c1-2-11(15)18-9-12-3-10-4-13(16,6-12)8-14(17,5-10)7-12/h2,10,16-17H,1,3-9H2
InChIKeyFLYQJYJSXCKWEI-UHFFFAOYSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-5,7-diiodo-1-adamantyl)methyl prop-2-enoate
CID 154970486
2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87157588
(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 71004713
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
3-(ethenoxymethyl)adamantan-1-ol
CID 134309633
[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59547558
[3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate
CID 87739429
[2-[(3,5-dihydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(3-hydroxy-2-methyl-1-adamantyl)oxy]-2-oxoethyl] prop-2-enoate
CID 91509195
(3,5-dihydroxy-1-adamantyl)methyl N-(trifluoromethylsulfonyl)sulfamate
CID 122661174
3-[3-(2-hydroxyethyl)-1-adamantyl]propyl prop-2-enoate
CID 174530143
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-prop-2-enylacetamide
CID 9207685
[3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate
CID 91144035

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate?
The IUPAC name of (3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate (CID 141258730) is (3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate is C=CC(=O)OCC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate?
The InChIKey is FLYQJYJSXCKWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-11(15)18-9-12-3-10-4-13(16,6-12)8-14(17,5-10)7-12/h2,10,16-17H,1,3-9H2.
What are the key properties of (3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate?
(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate is sourced from PubChem (CID 141258730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).